9403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 21 21 23 23 23 24 24 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 8 20 20 22 65 5 8 9 14 6 10 30 7 13 31 11 15 32 12 33 11 34 35 12 36 37 38 39 40 41 16 42 43 44 45 46 17 18 17 47 48 19 21 49 22 50 23 22 51 25 52 53 25 26 27 54 55 56 28 59 60 29 57 58 29 63 64 61 62 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 8 9 14 1 1 5 4 10 6 30 2 1 6 5 7 13 31 1 1 7 6 15 11 32 2 1 8 1 12 4 33 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 9.1857 10.8321 2.5357 7.9288 7.9288 7.0628 6.1968 8.875 7.0628 8.875 6.1968 9.4586 7.0789 7.9288 5.2868 6.1808 5.2787 4.3599 4.3433 10.1642 3.412 3.4037 10.4749 11.764 11.4534 12.7156 11.1777 12.7174 11.7668 8.0188 7.8022 6.9329 9.4875 7.4613 6.6643 8.624 9.4124 5.9847 5.5862 9.9195 9.9195 7.2969 7.688 8.5488 7.9288 7.3088 5.7835 6.5818 4.3719 4.3457 2.8787 10.4543 9.8611 12.2017 11.4739 12.0672 10.7176 10.7162 12.8435 13.3323 12.02 11.2304 13.3338 12.8473 2 0.211 -0.3271 -4.0966 -1.0443 -2.0443 -2.5443 -2.0443 -0.7396 -0.5443 -2.349 -1.0443 -1.5443 -3.5858 -0.0443 -2.5511 -4.1136 -3.5927 -1.9871 -4.1425 0.4172 -2.515 -3.6 1.3677 2.5244 1.5739 2.8318 3.3345 3.8318 4.1425 -2.8895 -2.9636 -1.6193 -0.6434 -0.0693 -0.0693 -2.9159 -2.6582 -0.4617 -1.152 -1.959 -1.1296 -4.1662 -3.4703 -0.0443 0.5757 -0.0443 -4.5895 -4.5864 -1.3672 -4.7625 -2.1988 1.9874 1.455 2.0853 0.9543 1.4866 3.7501 2.9204 2.2251 2.8956 4.7084 4.4534 3.7659 4.438 -3.7846 5 6 5 6 5 8 8 8 8 8 8 4 5 6 7 8 15 15 17 18 19 21 14 30 31 32 1 17 18 19 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 597 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07830000000000000000000000000000001830000003060C0000000000060C10000001A00000800000F14A09802320E80000600880220D2080002000020200008880106088808263282111282700024C01108980788C8F08FA000010000100000C00006000020000080000C000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-cyclopentylpropanoic acid [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 [(8R,9S,13S,14S,17S)-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-cyclopentylpropionic acid [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UOACKFBJUYNSLK-XRKIENNPSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 7.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 396.266445 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C26H36O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 396.56224 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 46.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 396.266445 29 5 5 0 0 0 0 0 1 9